ID: ALA3588920

Max Phase: Preclinical

Molecular Formula: C27H31N5O

Molecular Weight: 441.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(CCCCn2cc(-c3ccc4ccccc4c3)nn2)CC1

Standard InChI:  InChI=1S/C27H31N5O/c1-33-27-11-5-4-10-26(27)31-18-16-30(17-19-31)14-6-7-15-32-21-25(28-29-32)24-13-12-22-8-2-3-9-23(22)20-24/h2-5,8-13,20-21H,6-7,14-19H2,1H3

Standard InChI Key:  ZDQCZUNCBWFZGJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 441.58

Molecular Weight (Monoisotopic): 441.2529

AlogP: 4.71

#Rotatable Bonds: 8

Polar Surface Area: 46.42

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 5.22

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -1.44

References

1. Keck TM, Banala AK, Slack RD, Burzynski C, Bonifazi A, Okunola-Bakare OM, Moore M, Deschamps JR, Rais R, Slusher BS, Newman AH..  (2015)  Using click chemistry toward novel 1,2,3-triazole-linked dopamine D3 receptor ligands.,  23  (14): [PMID:25650314] [10.1016/j.bmc.2015.01.017]

Source

Source(1):

• Scientific Literature